Leonardo Belpassi

发表

Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis

Gianluca Ciancaleoni, Leonardo Belpassi, G. Ciancaleoni, 2020, J. Comput. Chem..

Parallelization of a relativistic DFT code

Loriano Storchi, Antonio Sgamellotti, Harry M. Quiney, 2004, Future Gener. Comput. Syst..

Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.

Sergio Rampino, Loriano Storchi, Leonardo Belpassi, 2014, Journal of chemical theory and computation.

BERTHA and PyBERTHA: State of the Art for Full Four-Component Dirac-Kohn-Sham Calculations

Loriano Storchi, Leonardo Belpassi, Matteo de Santis, 2019, PARCO.

Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions.

Loriano Storchi, Lucas Visscher, Christoph R Jacob, 2020, Journal of chemical theory and computation.

Chemical Characterization of Super-Heavy Elements by Relativistic Four-Component DFT

Loriano Storchi, Leonardo Belpassi, Francesco Tarantelli, 2009, PARCO.

Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

Sergio Rampino, Loriano Storchi, Harry M. Quiney, 2010, Journal of chemical theory and computation.

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the complexes studied. See DOI: 10.1039/c5sc02971f

Sergio Rampino, Gianluca Ciancaleoni, Leonardo Belpassi, 2016, Chemical science.

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States.

Celestino Angeli, Leonardo Belpassi, Francesco Tarantelli, 2014, Journal of chemical theory and computation.

Revealing charge-transfer effects in gas-phase water chemistry.

Fernando Pirani, David Cappelletti, Leonardo Belpassi, 2012, Accounts of chemical research.

13 C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes.

Leonardo Belpassi, Francesco Tarantelli, Remco W. A. Havenith, 2017, Chemistry.

An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach.

Loriano Storchi, Antonio Sgamellotti, Harry M Quiney, 2010, Journal of chemical theory and computation.

Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects†

Leonardo Belpassi, Francesco Tarantelli, Filippo De Angelis, 2013 .

The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods.

Lucas Visscher, Ivan Infante, Leonardo Belpassi, 2008, Journal of the American Chemical Society.

Charge-displacement analysis for excited states.

Celestino Angeli, Renzo Cimiraglia, Leonardo Belpassi, 2014, The Journal of chemical physics.